GENERAL INFO

Title: 000267534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -687.105963319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8924 -0.3694 1.1972 2.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3416 -81.1576 -86.4106 -2.6430 -1.3649 2.6535

JOB |

Energies

Energy Value Units
SCF Done: -687.105941498 Eh
Zero-point correction 0.182910 Eh
Thermal correction to Energy 0.194932 Eh
Thermal correction to Enthalpy 0.195876 Eh
Thermal correction to Gibbs Free Energy 0.143435 Eh
Sum of electronic and zero-point Energies -686.923032 Eh
Sum of electronic and thermal Energies -686.911010 Eh
Sum of electronic and thermal Enthalpies -686.910066 Eh
Sum of electronic and thermal Free Energies -686.962507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7807 -1.1729 0.7788 2.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7333 -84.6437 -82.9945 1.0714 -2.0725 3.2359

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